EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	asperlention F
	Molecular Formula	C35H36O16
	IUPAC Name*	methyl4-acetyloxy-1,8-dihydroxy-5-[5-hydroxy-2-(1-hydroxy-4-methoxy-4-oxobutyl)-2-methoxycarbonyl-7-methyl-4-oxo-3H-chromen-6-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	COC(=O)CCC(O)C1(C(=O)OC)CC(=O)c2c(cc(C)c(-c3ccc(O)c4c3OC3(C(=O)OC)C(=C(O)CC(C)C3OC(C)=O)C4=O)c2O)O1
	InChI	InChI=1S/C35H36O16/c1-14-12-21-25(20(39)13-34(50-21,32(44)47-5)22(40)9-10-23(41)46-4)28(42)24(14)17-7-8-18(37)26-29(43)27-19(38)11-15(2)31(49-16(3)36)35(27,33(45)48-6)51-30(17)26/h7-8,12,15,22,31,37-38,40,42H,9-11,13H2,1-6H3/t15-,22+,31-,34+,35+/m0/s1
	InChIKey	HNUTWILXWHPIEI-WRHUEMQVSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthones	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	712.66	ALogp:	2.5
HBD:	4	HBA:	16
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	238.7	Aromatic Rings:	5
Heavy Atoms:	51	QED Weighted:	0.227

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.359	MDCK Permeability:	0.00001920
Pgp-inhibitor:	0.763	Pgp-substrate:	0.847
Human Intestinal Absorption (HIA):	0.921	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	83.42%
Volume Distribution (VD):	0.657	Fu:	9.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.479
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.098
CYP2C9-inhibitor:	0.076	CYP2C9-substrate:	0.235
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.134
CYP3A4-inhibitor:	0.787	CYP3A4-substrate:	0.558

ADMET: Excretion

Clearance (CL):

5.877

Half-life (T1/2):

0.039

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.87
Drug-inuced Liver Injury (DILI):	0.962	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.969	Maximum Recommended Daily Dose:	0.441
Skin Sensitization:	0.009	Carcinogencity:	0.026
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.015

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC006113		0.709			D07IPB		0.279
ENC006114		0.706			D0T5XN		0.269
ENC006116		0.671			D01XWG		0.263
ENC006117		0.669			D0Q0PR		0.261
ENC005730		0.583			D0FX2Q		0.256
ENC003346		0.565			D07VLY		0.253
ENC003347		0.511			D0C9XJ		0.253
ENC005727		0.508			D01UBX		0.249
ENC005728		0.497			D0T8EH		0.242
ENC005729		0.492			D05CHI		0.238

*Note: the compound similarity was calculated by RDKIT.